N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide

C21H27N5O3 — CID 45176786

IUPACN-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
SMILESCOCCC(=O)NC(C)c1nnc2n1CCN(Cc1cc3ccccc3o1)CC2
InChIInChI=1S/C21H27N5O3/c1-15(22-20(27)8-12-28-2)21-24-23-19-7-9-25(10-11-26(19)21)14-17-13-16-5-3-4-6-18(16)29-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,22,27)
InChIKeyTWCXIVUXAPFOEO-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.30
Rot. Bonds7

About N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide

N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide (PubChem CID 45176786) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide.

Molecular Properties

Compound NameN-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
PubChem CID45176786
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC NameN-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
SMILESCOCCC(=O)NC(C)c1nnc2n1CCN(Cc1cc3ccccc3o1)CC2
InChIInChI=1S/C21H27N5O3/c1-15(22-20(27)8-12-28-2)21-24-23-19-7-9-25(10-11-26(19)21)14-17-13-16-5-3-4-6-18(16)29-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,22,27)
InChIKeyTWCXIVUXAPFOEO-UHFFFAOYSA-N
XLogP2.30
TPSA85.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide with MolForge

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Related Compounds

3-methoxy-N-[(1R)-1-[7-(quinolin-7-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29209954
N-[(1R)-1-[7-(9H-fluoren-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 42163120
N-[(1S)-1-[7-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 26275540
3-methoxy-N-[1-[7-[(8-methoxyquinolin-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 126463767
3-methoxy-N-[(1R)-1-[7-[[4-(2-methylphenyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 29215854
3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42332478
N-[(1S)-1-[7-[(4-hydroxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 42466169
N-[1-[7-[(2-hydroxy-3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45181068
N-[(1S)-1-[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 29150637
N-[1-[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide
CID 45197231
N-[1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 126462770
N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 28955309

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
The IUPAC name of N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide (CID 45176786) is N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide.
What is the SMILES notation for N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
The canonical SMILES for N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide is COCCC(=O)NC(C)c1nnc2n1CCN(Cc1cc3ccccc3o1)CC2.
What is the InChIKey of N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
The InChIKey is TWCXIVUXAPFOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-15(22-20(27)8-12-28-2)21-24-23-19-7-9-25(10-11-26(19)21)14-17-13-16-5-3-4-6-18(16)29-17/h3-6,13,15H,7-12,14H2,1-2H3,(H,22,27).
What are the key properties of N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide?
N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide has a molecular weight of 397.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[7-(1-benzofuran-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-methoxypropanamide is sourced from PubChem (CID 45176786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).